2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C20H31FN4S — CID 111310954

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H31FN4S/c1-2-22-20(24-14-16-10-12-25(15-16)18-6-7-18)23-11-3-13-26-19-8-4-17(21)5-9-19/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3,(H2,22,23,24)
InChIKeyUSQIKWGEPUMLPE-UHFFFAOYSA-N
MW378.56 g/mol
LogP3.35
Rot. Bonds9

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111310954) has the molecular formula C20H31FN4S and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111310954
Molecular FormulaC20H31FN4S
Molecular Weight378.56 g/mol
Exact Mass378.23
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H31FN4S/c1-2-22-20(24-14-16-10-12-25(15-16)18-6-7-18)23-11-3-13-26-19-8-4-17(21)5-9-19/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3,(H2,22,23,24)
InChIKeyUSQIKWGEPUMLPE-UHFFFAOYSA-N
XLogP3.35
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111372049
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894435
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine
CID 111390149
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416081
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111310954) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCN/C(=N\CC1CCN(C2CC2)C1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is USQIKWGEPUMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4S/c1-2-22-20(24-14-16-10-12-25(15-16)18-6-7-18)23-11-3-13-26-19-8-4-17(21)5-9-19/h4-5,8-9,16,18H,2-3,6-7,10-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 378.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111310954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).